cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile

C8H13NO3S — CID 99997353

IUPACcis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1CC[C@@](C#N)(CO)C1
InChIInChI=1S/C8H13NO3S/c1-13(11,12)7-2-3-8(4-7,5-9)6-10/h7,10H,2-4,6H2,1H3/t7-,8+/m0/s1
InChIKeyHSWMIDUQUQQRMD-JGVFFNPUSA-N
MW203.26 g/mol
LogP0.09
Rot. Bonds2

About cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile

cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile (PubChem CID 99997353) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
PubChem CID99997353
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namecis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1CC[C@@](C#N)(CO)C1
InChIInChI=1S/C8H13NO3S/c1-13(11,12)7-2-3-8(4-7,5-9)6-10/h7,10H,2-4,6H2,1H3/t7-,8+/m0/s1
InChIKeyHSWMIDUQUQQRMD-JGVFFNPUSA-N
XLogP0.09
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997356
cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997407
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
CID 124675371
[(1S,3R)-1-(aminomethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997499
cis-(1S,3S)-1-(aminomethyl)-3-methylsulfonylcyclopentan-1-amine
CID 99997527
3-(hydroxymethyl)-1-methylazetidine-3-carbonitrile
CID 166914903
1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
CID 114277352
1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
1-(3-ethylsulfonylpropyl)-4-propylcyclohexane-1-carbonitrile
CID 65422906
ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002
3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile
CID 121279281

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile (CID 99997353) is cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile is CS(=O)(=O)[C@H]1CC[C@@](C#N)(CO)C1.
What is the InChIKey of cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
The InChIKey is HSWMIDUQUQQRMD-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13(11,12)7-2-3-8(4-7,5-9)6-10/h7,10H,2-4,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile?
cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 99997353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).